1-[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]-N-(1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide

C20H19BrN4O4S — CID 55957222

About 1-[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]-N-(1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide

1-[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]-N-(1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide (PubChem CID 55957222) has the molecular formula C20H19BrN4O4S and a molecular weight of 491.37 g/mol. Its IUPAC name is 1-[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]-N-(1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]-N-(1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
• PubChem CID: 55957222
• Molecular Formula: C20H19BrN4O4S
• Molecular Weight: 491.37 g/mol
• Exact Mass: 490.03
• IUPAC Name: 1-[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]-N-(1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
• SMILES: O=C(Nc1nncs1)C1CCN(C(=O)c2ccc(COc3ccc(Br)cc3)o2)CC1
• InChI: InChI=1S/C20H19BrN4O4S/c21-14-1-3-15(4-2-14)28-11-16-5-6-17(29-16)19(27)25-9-7-13(8-10-25)18(26)23-20-24-22-12-30-20/h1-6,12-13H,7-11H2,(H,23,24,26)
• InChIKey: OIYXRRDEFRAXOP-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 97.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.37
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]-N-(1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide?

The IUPAC name of 1-[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]-N-(1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide (CID 55957222) is 1-[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]-N-(1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide.

What is the SMILES notation for 1-[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]-N-(1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide?

The canonical SMILES for 1-[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]-N-(1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide is O=C(Nc1nncs1)C1CCN(C(=O)c2ccc(COc3ccc(Br)cc3)o2)CC1.

What is the InChIKey of 1-[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]-N-(1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide?

The InChIKey is OIYXRRDEFRAXOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN4O4S/c21-14-1-3-15(4-2-14)28-11-16-5-6-17(29-16)19(27)25-9-7-13(8-10-25)18(26)23-20-24-22-12-30-20/h1-6,12-13H,7-11H2,(H,23,24,26).

What are the key properties of 1-[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]-N-(1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide?

1-[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]-N-(1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide has a molecular weight of 491.37 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]-N-(1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide is sourced from PubChem (CID 55957222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).